tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C17H26N2O3 — CID 68578129

IUPACtert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCCN(C)c1ccc2c(c1)OCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H26N2O3/c1-6-18(5)14-8-7-13-12-19(9-10-21-15(13)11-14)16(20)22-17(2,3)4/h7-8,11H,6,9-10,12H2,1-5H3
InChIKeyISELMRIDFJOTQJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 68578129) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID68578129
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCCN(C)c1ccc2c(c1)OCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H26N2O3/c1-6-18(5)14-8-7-13-12-19(9-10-21-15(13)11-14)16(20)22-17(2,3)4/h7-8,11H,6,9-10,12H2,1-5H3
InChIKeyISELMRIDFJOTQJ-UHFFFAOYSA-N
XLogP3.27
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
tert-butyl 7-formyl-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86222905
tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 166248348
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 88950584
tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;N-ethyl-N-methylaniline
CID 143735127
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261296
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
tert-butyl 8-(2-ethylpiperidin-1-yl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
CID 91270555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 68578129) is tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CCN(C)c1ccc2c(c1)OCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is ISELMRIDFJOTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-6-18(5)14-8-7-13-12-19(9-10-21-15(13)11-14)16(20)22-17(2,3)4/h7-8,11H,6,9-10,12H2,1-5H3.
What are the key properties of tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 68578129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).